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	hartrees
Energy at 0K	-171.766996
Energy at 298.15K
HF Energy	-171.020148
Nuclear repulsion energy	102.705486

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3136	3057
2	A'	3068	2991
3	A'	3054	2977
4	A'	2289	2231
5	A'	1513	1475
6	A'	1483	1446
7	A'	1420	1385
8	A'	1355	1320
9	A'	1097	1070
10	A'	1027	1001
11	A'	840	818
12	A'	532	519
13	A'	205	200
14	A"	3139	3060
15	A"	3107	3029
16	A"	1506	1468
17	A"	1297	1264
18	A"	1118	1090
19	A"	787	767
20	A"	376	367
21	A"	227	221

Atom	x (Å)	y (Å)	z (Å)
C1	1.511	0.563	0.000
C2	0.000	0.822	0.000
C3	-0.771	-0.430	0.000
N4	-1.360	-1.433	0.000
H5	2.050	1.511	0.000
H6	1.805	-0.004	0.884
H7	1.805	-0.004	-0.884
H8	-0.294	1.399	0.879
H9	-0.294	1.399	-0.879

	C1	C2	C3	N4	H5	H6	H7	H8	H9
C1		1.5336	2.4886	3.4964	1.0904	1.0902	1.0902	2.1752	2.1752
C2	1.5336		1.4708	2.6334	2.1621	2.1734	2.1734	1.0917	1.0917
C3	2.4886	1.4708		1.1628	3.4237	2.7564	2.7564	2.0849	2.0849
N4	3.4964	2.6334	1.1628		4.5043	3.5833	3.5833	3.1509	3.1509
H5	1.0904	2.1621	3.4237	4.5043		1.7708	1.7708	2.5054	2.5054
H6	1.0902	2.1734	2.7564	3.5833	1.7708		1.7673	2.5250	3.0795
H7	1.0902	2.1734	2.7564	3.5833	1.7708	1.7673		3.0795	2.5250
H8	2.1752	1.0917	2.0849	3.1509	2.5054	2.5250	3.0795		1.7583
H9	2.1752	1.0917	2.0849	3.1509	2.5054	3.0795	2.5250	1.7583

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.837	C1	C2	H8	110.777
C1	C2	H9	110.777	C2	C1	H5	109.818
C2	C1	H6	110.725	C2	C1	H7	110.725
C2	C3	N4	178.855	C3	C2	H8	107.995
C3	C2	H9	107.995	H5	C1	H6	108.603
H5	C1	H7	108.603	H6	C1	H7	108.305
H8	C2	H9	107.285

All results from a given calculation for C₂H₅CN (ethyl cyanide)

using model chemistry: CCSD(T)/cc-pVTZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C2H5CN (ethyl cyanide)

using model chemistry: CCSD(T)/cc-pVTZ

States and conformations

All results from a given calculation for C₂H₅CN (ethyl cyanide)